Information card for entry 7206017

Structure parameters

• Formula: C127 H222 Cl2 Dy12 N16 O113
• Calculated formula: C112 H80 Cl2 Dy12 N16 O56
• SMILES: c12ccc3c4c5c(ccc6[n]5[Dy]5789([n]14)([OH]1[Dy]4%10%11%12%13%14[OH]5[Dy]5%15%16%17%18%19([n]%20c(ccc%21c%20c%20c(ccc([n]5%20)C(=O)O%19)cc%21)C5[O]%17[Dy]%17%19%201([OH]1[Dy]%21%22%23%24%25([n]%26c(ccc%27c%26c%26c(ccc([n]%21%26)C(=O)O%25)cc%27)C([O]%20%23)=[O]9)([OH]%19[Dy]9%19%20%21%23([n]%25c(ccc%26c%25c%25c(ccc([n]9%25)C(=O)O%23)cc%26)C9[O]%21[Dy]%21%23%251([OH]1[Dy]%26%27%28%29%30([n]%31c(ccc%32c%31c%31c(ccc([n]%26%31)C(=O)O%30)cc%32)C([O]%25%28)=[O]%24)([OH]%23[Dy]%23%24%25%26%28([n]%30c(ccc%31c%30c%30c(ccc([n]%23%30)C(=O)O%28)cc%31)C%23[O]%26[Dy]%26%28%301([OH]%10[Dy]1%10%31%32([O]=C2[O]74)([n]2c(ccc4c2c2c(ccc([n]12)C(=O)O%32)cc4)C([O]%30%31)=[O]%29)([OH]%28[Dy]124([n]7c(ccc%28c7c7c(ccc([n]17)C(=O)O4)cc%28)C([O]%142)=[O]%18)([OH]%11%26)([OH]%13%10)([O]=%23)[OH2])[OH2])([OH]%21%24)[OH]%27%25)([O]=9)[OH2])[OH2])([OH]%17%19)[OH]%22%20)([O]=5)[OH2])[OH2])([OH]%12%15)[OH]8%16)[OH2])(OC6=O)[OH2])cc3.[Cl-].[Cl-]
• Title of publication: Chloride templated formation of {Dy12(OH)16}20+ cluster core incorporating 1,10-phenanthroline-2,9-dicarboxylate
• Authors of publication: Miao, Yan-Li; Liu, Jun-Liang; Leng, Ji-Dong; Lin, Zhuo-Jia; Tong, Ming-Liang
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3345
• a: 21.7073 ± 0.0005 Å
• b: 21.7073 ± 0.0005 Å
• c: 22.5476 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10624.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2502
• Weighted residual factors for all reflections included in the refinement: 0.2876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No